MassBank Record: MSBNK-Eawag-EA065953
ACCESSION: MSBNK-Eawag-EA065953
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 659
CH$NAME: Oseltamivir carboxylate
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H24N2O4
CH$EXACT_MASS: 284.1736
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS
187227-45-8
CH$LINK: PUBCHEM
CID:449381
CH$LINK: INCHIKEY
NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER
395929
CH$LINK: COMPTOX
DTXSID50171996
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 283.167
MS$FOCUSED_ION: PRECURSOR_M/Z 283.1663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f7a-0930000000-b367799eeb88fd39b6ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0505 C6H6N- 1 92.0506 -1.23
136.0404 C7H6NO2- 1 136.0404 -0.24
137.0248 C7H5O3- 1 137.0244 2.72
151.0876 C8H11N2O- 1 151.0877 -0.64
195.0774 C9H11N2O3- 1 195.0775 -0.64
207.1031 C12H15O3- 1 207.1027 2.33
224.1289 C12H18NO3- 1 224.1292 -1.59
283.1674 C14H23N2O4- 1 283.1663 3.95
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
92.0505 7579.3 304
136.0404 24864 999
137.0248 3134.7 125
151.0876 23201.6 932
195.0774 23688.2 951
207.1031 11797.3 473
224.1289 7922.6 318
283.1674 9466.5 380
//